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Home > Nitro Compounds > 88500-03-2
88500-03-2 | Quinoline, 2-ethyl-3,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 88500-03-2 Catalog No: AG00498J MDL No:
Product Description
Catalog Number:
AG00498J
Chemical Name:
Quinoline, 2-ethyl-3,6,7-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
88500-03-2
Molecular Formula:
C20H20N4O7
Molecular Weight:
428.3954
IUPAC Name:
2-ethyl-3,6,7-trimethylquinoline;2,4,6-trinitrophenol
InChI:
InChI=1S/C14H17N.C6H3N3O7/c1-5-13-11(4)7-12-6-9(2)10(3)8-14(12)15-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-8H,5H2,1-4H3;1-2,10H
InChI Key:
WJLDMRXWHRXXEF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CCc1nc2cc(C)c(cc2cc1C)C
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.133g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.401g/mol
Monoisotopic Mass:
428.133g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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